(1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol

C30H24O11 — CID 101483204

About (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol

(1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol (PubChem CID 101483204) has the molecular formula C30H24O11 and a molecular weight of 560.51 g/mol. Its IUPAC name is (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol.

Molecular Properties

• Compound Name: (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol
• PubChem CID: 101483204
• Molecular Formula: C30H24O11
• Molecular Weight: 560.51 g/mol
• Exact Mass: 560.13
• IUPAC Name: (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol
• SMILES: Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc4c(cc3[C@@H]2[C@H]1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O4
• InChI: InChI=1S/C30H24O11/c31-15-9-21(36)27-25(10-15)41-30(14-2-4-18(33)20(35)8-14)29(38)26(27)16-5-13-7-22(37)28(39-23(13)11-24(16)40-30)12-1-3-17(32)19(34)6-12/h1-6,8-11,22,26,28-29,31-38H,7H2/t22-,26+,28-,29-,30-/m1/s1
• InChIKey: RKMNXPJHDRZJRD-LGYLCNMQSA-N
• XLogP: 3.09
• TPSA: 189.53 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	560.51
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol?

The IUPAC name of (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol (CID 101483204) is (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol.

What is the SMILES notation for (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol?

The canonical SMILES for (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol is Oc1cc(O)c2c(c1)O[C@@]1(c3ccc(O)c(O)c3)Oc3cc4c(cc3[C@@H]2[C@H]1O)C[C@@H](O)[C@@H](c1ccc(O)c(O)c1)O4.

What is the InChIKey of (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol?

The InChIKey is RKMNXPJHDRZJRD-LGYLCNMQSA-N. The full InChI is InChI=1S/C30H24O11/c31-15-9-21(36)27-25(10-15)41-30(14-2-4-18(33)20(35)8-14)29(38)26(27)16-5-13-7-22(37)28(39-23(13)11-24(16)40-30)12-1-3-17(32)19(34)6-12/h1-6,8-11,22,26,28-29,31-38H,7H2/t22-,26+,28-,29-,30-/m1/s1.

What are the key properties of (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol?

(1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol has a molecular weight of 560.51 g/mol, XLogP of 3.09, 2 rotatable bonds, 8 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,6R,7R,13R,21R)-7,13-bis(3,4-dihydroxyphenyl)-8,12,14-trioxapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-2(11),3,9,15,17,19-hexaene-6,17,19,21-tetrol is sourced from PubChem (CID 101483204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).